PubChemLite - Cibacron blue (C29H20ClN7O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)

InChIKey

YKCWQPZFAFZLBI-UHFFFAOYSA-N

Compound name

1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	774.01442	228.1
[M+Na]+	795.99636	235.6
[M+NH4]+	791.04096	232.8
[M+K]+	811.97030	235.2
[M-H]-	771.99986	227.2
[M+Na-2H]-	793.98181	252.3
[M]+	773.00659	230.9
[M]-	773.00769	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.01442

228.1

[M+Na]+

795.99636

235.6

[M+NH4]+

791.04096

232.8

[M+K]+

811.97030

235.2

[M-H]-

771.99986

227.2

[M+Na-2H]-

793.98181

252.3

[M]+

773.00659

230.9

[M]-

773.00769

230.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cibacron blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe